FK4

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Summary

Name:S-[2-({N-[(2R)-2-hydroxy-4-{[(R)-hydroxy(oxo)-lambda~5~-phosphanyl]oxy}-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl] 1H-pyrrole-2-carbothioate
Formula:C16 H26 N3 O7 P S
Formal charge:0
Molecular weight:435.432 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01S-[2-({N-[(2R)-2-hydroxy-4-{[(R)-hydroxy(oxo)-lambda~5~-phosphanyl]oxy}-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl] 1H-pyrrole-2-carbothioate
OpenEye OEToolkits2.0.6[(3~{R})-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[2-(1~{H}-pyrrol-2-ylcarbonylsulfanyl)ethylamino]propyl]amino]butoxy]phosphinic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01OP(OCC(C)(C)C(O)C(NCCC(=O)NCCSC(=O)c1cccn1)=O)=O
InChIInChI1.03InChI=1S/C16H26N3O7PS/c1-16(2,10-26-27(24)25)13(21)14(22)19-7-5-12(20)18-8-9-28-15(23)11-4-3-6-17-11/h3-4,6,13,17,21,27H,5,7-10H2,1-2H3,(H,18,20)(H,19,22)(H,24,25)/t13-/m0/s1
InChIKeyInChI1.03IYPOXHCBZKSEJQ-ZDUSSCGKSA-N
SMILES_CANONICALCACTVS3.385CC(C)(CO[PH](O)=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1[nH]ccc1
SMILESCACTVS3.385CC(C)(CO[PH](O)=O)[CH](O)C(=O)NCCC(=O)NCCSC(=O)c1[nH]ccc1
SMILES_CANONICALOpenEye OEToolkits2.0.6CC(C)(COP(=O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)c1ccc[nH]1)O
SMILESOpenEye OEToolkits2.0.6CC(C)(COP(=O)O)C(C(=O)NCCC(=O)NCCSC(=O)c1ccc[nH]1)O